3-N-(3-chloro-4-fluorophenyl)-3-N,3-dimethylbutane-1,3-diamine

C12H18ClFN2 — CID 115134602

IUPAC3-N-(3-chloro-4-fluorophenyl)-3-N,3-dimethylbutane-1,3-diamine
SMILESCN(c1ccc(F)c(Cl)c1)C(C)(C)CCN
InChIInChI=1S/C12H18ClFN2/c1-12(2,6-7-15)16(3)9-4-5-11(14)10(13)8-9/h4-5,8H,6-7,15H2,1-3H3
InChIKeyXWNHMRDMNWHVHU-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.04
Rot. Bonds4

About 3-N-(3-chloro-4-fluorophenyl)-3-N,3-dimethylbutane-1,3-diamine

3-N-(3-chloro-4-fluorophenyl)-3-N,3-dimethylbutane-1,3-diamine (PubChem CID 115134602) has the molecular formula C12H18ClFN2 and a molecular weight of 244.74 g/mol. Its IUPAC name is 3-N-(3-chloro-4-fluorophenyl)-3-N,3-dimethylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-chloro-4-fluorophenyl)-3-N,3-dimethylbutane-1,3-diamine
PubChem CID115134602
Molecular FormulaC12H18ClFN2
Molecular Weight244.74 g/mol
Exact Mass244.11
IUPAC Name3-N-(3-chloro-4-fluorophenyl)-3-N,3-dimethylbutane-1,3-diamine
SMILESCN(c1ccc(F)c(Cl)c1)C(C)(C)CCN
InChIInChI=1S/C12H18ClFN2/c1-12(2,6-7-15)16(3)9-4-5-11(14)10(13)8-9/h4-5,8H,6-7,15H2,1-3H3
InChIKeyXWNHMRDMNWHVHU-UHFFFAOYSA-N
XLogP3.04
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-N-(3,4-difluorophenyl)-3-N,3-dimethylbutane-1,3-diamine
CID 115134569
3-N-(4-chlorophenyl)-3-N,3-dimethylbutane-1,3-diamine
CID 115134535
N-(bromomethyl)-3-chloro-4-fluoro-N-methylaniline
CID 115261751
2-N-(3,4-dichlorophenyl)-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 115132617
3-N-(4-ethoxy-3-methylphenyl)-3-N,3-dimethylbutane-1,3-diamine
CID 115134578
4-amino-1-(3-chloro-4-fluorophenyl)-2,2-dimethylbutan-1-one
CID 116916367
1-(3-chloro-4-fluoro-N-methylanilino)-4-(methylamino)butan-2-ol
CID 112514805
3-N-[2-(3-chloro-4-fluorophenyl)ethyl]-3-methylbutane-1,3-diamine
CID 115134949
2-amino-N-(3-chloro-4-fluorophenyl)-N-ethylacetamide
CID 28794782
N-(3,4-difluorophenyl)-N,2,2-trimethylbutane-1,4-diamine
CID 115204315
N-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 115190199
4-amino-N-(3-chloro-4-fluorophenyl)-N,3-dimethylbutanamide
CID 115156319

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-4-fluorophenyl)-3-N,3-dimethylbutane-1,3-diamine?
The IUPAC name of 3-N-(3-chloro-4-fluorophenyl)-3-N,3-dimethylbutane-1,3-diamine (CID 115134602) is 3-N-(3-chloro-4-fluorophenyl)-3-N,3-dimethylbutane-1,3-diamine.
What is the SMILES notation for 3-N-(3-chloro-4-fluorophenyl)-3-N,3-dimethylbutane-1,3-diamine?
The canonical SMILES for 3-N-(3-chloro-4-fluorophenyl)-3-N,3-dimethylbutane-1,3-diamine is CN(c1ccc(F)c(Cl)c1)C(C)(C)CCN.
What is the InChIKey of 3-N-(3-chloro-4-fluorophenyl)-3-N,3-dimethylbutane-1,3-diamine?
The InChIKey is XWNHMRDMNWHVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2/c1-12(2,6-7-15)16(3)9-4-5-11(14)10(13)8-9/h4-5,8H,6-7,15H2,1-3H3.
What are the key properties of 3-N-(3-chloro-4-fluorophenyl)-3-N,3-dimethylbutane-1,3-diamine?
3-N-(3-chloro-4-fluorophenyl)-3-N,3-dimethylbutane-1,3-diamine has a molecular weight of 244.74 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chloro-4-fluorophenyl)-3-N,3-dimethylbutane-1,3-diamine is sourced from PubChem (CID 115134602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).